GENERAL INFO

Title: 000139125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.445768343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3346 0.9004 1.1108 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1119 -76.7862 -82.9535 0.3356 6.5104 -2.9973

JOB |

Energies

Energy Value Units
SCF Done: -578.445697155 Eh
Zero-point correction 0.246045 Eh
Thermal correction to Energy 0.258731 Eh
Thermal correction to Enthalpy 0.259675 Eh
Thermal correction to Gibbs Free Energy 0.207810 Eh
Sum of electronic and zero-point Energies -578.199652 Eh
Sum of electronic and thermal Energies -578.186966 Eh
Sum of electronic and thermal Enthalpies -578.186022 Eh
Sum of electronic and thermal Free Energies -578.237887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3568 0.5635 -1.2917 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2417 -75.7769 -83.9115 1.2867 6.5023 1.0182

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